Tralomethrin_CONF77_gas

Title:	Tralomethrin_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443679
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF77_gas
Br	3.561589	-2.458081	-0.988134
Br	3.453321	0.652622	0.523627
Br	1.259402	-0.428665	2.494295
Br	4.042803	-1.842100	2.349327
O	-2.306397	-0.478886	0.704437
O	-1.162167	0.678967	-0.830196
O	-5.563243	2.848358	-2.866837
N	-4.396524	0.312545	3.137579
C	0.098559	-2.158110	-1.434703
C	1.014246	-1.320941	-0.601965
C	-0.419853	-1.500524	-0.169341
C	2.128349	-1.896208	0.221877
C	0.179600	-3.666695	-1.390146
C	-0.283619	-1.630591	-2.795715
C	-1.300745	-0.314056	-0.172732
C	2.694731	-0.945017	1.289856
C	-3.222757	0.600964	0.820839
C	-4.245438	0.608811	-0.288660
C	-3.871544	0.424978	2.122409
C	-4.404118	1.752289	-1.055049
C	-5.016945	-0.520330	-0.529183
C	-5.364509	1.774993	-2.059825
C	-5.954959	-0.492209	-1.547697
C	-6.139066	0.649923	-2.309463
C	-5.253750	4.104442	-2.419285
C	-4.398826	4.877182	-3.188195
C	-5.821595	4.614368	-1.258792
C	-4.113822	6.176018	-2.793070
C	-5.520702	5.909755	-0.869836
C	-4.668683	6.695293	-1.633680
H	1.233529	-0.348813	-1.032589
H	-0.606096	-2.186951	0.648662
H	1.806945	-2.801389	0.743034
H	-0.780948	-4.097131	-1.676364
H	0.931843	-4.034504	-2.087995
H	0.423735	-4.058160	-0.402564
H	-1.263964	-2.005830	-3.093716
H	-0.313959	-0.544894	-2.838003
H	0.442494	-1.973734	-3.533994
H	-2.689000	1.556873	0.838080
H	-3.774560	2.614785	-0.876296
H	-4.895442	-1.409430	0.075971
H	-6.563752	-1.364619	-1.743062
H	-6.879508	0.678011	-3.097823
H	-3.967500	4.462340	-4.089599
H	-6.495808	4.007249	-0.667949
H	-3.448961	6.781092	-3.394890
H	-5.963066	6.309129	0.033091
H	-4.441784	7.707323	-1.327275

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C12	1.958061
Br2	C16	1.927438
Br3	C16	1.943569
Br4	C16	1.935080
O5	C17	1.421035
O5	C15	1.344593
O6	C15	1.198982
O7	C25	1.368881
O7	C22	1.357526
N8	C19	1.148397
C9	C14	1.508870
C9	C13	1.511417
C9	C11	1.517337
C9	C10	1.494251
C10	C11	1.508660
C10	H31	1.085613
C10	C12	1.500291
C11	C15	1.477731
C11	H32	1.083973
C12	H33	1.092821
C12	C16	1.538224
C13	H35	1.090021
C13	H34	1.090802
C13	H36	1.090030
C14	H38	1.086944
C14	H37	1.091185
C14	H39	1.090891
C17	H40	1.094968
C17	C18	1.508949
C17	C19	1.464916
C18	C21	1.388537
C18	C20	1.385667
C20	H41	1.082680
C20	C22	1.390123
C21	H42	1.082346
C21	C23	1.384930
C22	C24	1.388539
C23	C24	1.385153
C23	H43	1.081617
C24	H44	1.081922
C25	C26	1.385368
C25	C27	1.388962
C26	C28	1.387201
C26	H45	1.081973
C27	C29	1.385587
C27	H46	1.082706
C28	C30	1.386255
C28	H47	1.081823
C29	C30	1.387971
C29	H48	1.081879
C30	H49	1.081467

Total SCF energy

	Value	Units
Total Energy	-11427.11426179	Eh
Nuclear Repulsion	5494.62267656	Eh
Electronic Energy	-16921.73693836	Eh
One Electron Energy	-26819.92709257	Eh
Two Electron Energy	9898.19015421	Eh
Potential Energy	-22834.86190517	Eh
Kinetic Energy	11407.74764338	Eh
Virial Ratio	2.00169767
Dispersion correction	-0.028982148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-159.91602	159.78552	-0.13051
y	47.24935	-47.49403	-0.24468
z	-64.96682	63.74944	-1.21738
μ [Debye]			3.17360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11426179	Eh
Final Single Point Energy	-11427.14324394
Nuclear Repulsion	5494.62267656	Eh
Dispersion correction	-0.028982148	Eh

Report data

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